Compound Detail
CHEMBL318021
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL318021 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEIIXTAJMRZBKQ-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
349.4
MW (Da)
4.86
ALogP
3
HBA
1
HBD
59.4
PSA (Ų)
0.63
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.1
Ki 1 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor CHEMBL2094254 | Ki | 7.16 | 7.16 | 70.0 | 1 |
| Cavia porcellus CHEMBL369 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 6.17 | mL.min-1.g-1 | Homo sapiens |
| CL | 104.71 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor | Ki | = | 70.0 | nM | 7.16 | In vitro binding affinity against cysteinyl leukotriene D4 receptor from guinea ... | 2170649 |
| Cavia porcellus | IC50 | = | 800.0 | nM | 6.1 | Inhibition of leukotriene-induced contractions of peripheral guinea pig lung str... | 2170649 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| 2170649 | 10.1021/jm00172a024 | Cysteinyl leukotriene receptor | 1 |
| 2170649 | 10.1021/jm00172a024 | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine